计算机化学研究小组
 

获奖项目/Award

1、计算机辅助结构解析系统CISOC-SES----上海市科学技术进步二等奖(1999)。

Computer-aided Structure Elucidation System (CISOC-SES)The second award for Science and Technology Progress of Shanghai, 1999. 

2、“九五”国家重点科技攻关计划优秀科技成果(2000)。

Award for the 9th Five Years Key Programs for Science and Technology Development of China, 2000. 

3、创制新化学实体的计算机方法学----上海市科学技术进步一等奖(2002)。

Computer-aided Methodology for Innovation of Chemical EntitiesThe first award for Science and Technology Progress of Shanghai, 2002.


发明专利/Patent

1N-(二硝基三氟甲基)-取代的-2-甲基苯胺衍生物、制备方法及用途,专利号:ZL97106777.5

Preparation and application of N-(dinitrotrifluoromethyl)- substitutional-2-Toluidine derivatives. Patent Number (China): ZL97106777.5. 

2、化学反应的分类和知识层次模型的建立及可视化方法,专利号:ZL03141642.X

Method for Classification of Chemical Reaction and Visualization and Construction of Hierarchical Model of Reaction Knowledge. Patent Number (China): ZL03141642.X. 


软件著作权/Copyright (Software)

1CA索引名自动产生系统 (CICOC-AGCAIN),软著登字第0002667号。

Automatic Generation System of CA Index Name (CISOC-AGCAIN), Registration Number (China): 0002667.  

2三维分子结构检索系统 (CISOC-ST3D),软著登字第0002952号。

3D Structure Search System (CISOC-ST3D), Registration Number (China): 0002952. 

3计算机辅助分子设计系统 (CISOC-CAMD),软著登字第0003116号。

Computer-aided Molecular Design System (CISOC-CAMD), Registration Number (China): 0003116. 

4-13核磁共振谱图模拟系统 (CISOC-SSCNMR),软著登字第0003781号。

Simulation System of C-13 NMR (CISOC-SSCNMR), Registration Number (China): 0003781. 

5H-1核磁共振谱图模拟系统 (CISOC-SSHNMR),软著登字第0006253号。

Simulation System of H-1 NMR (CISOC-SSHNMR), Registration Number (China): 0006253. 

6、有机化合物立体化学CIP自动标识系统 (CISOC-CIPD),软著登字第0008888号。

Automatic Identification of CIP of Chemicals (CISOC-CIPD), Registration Number (China): 0008888. 

7化学结构中交替键、芳香键和互变键识别系统 (CISOC-SBPR),软著登字第0009355号。

Automatic Identification of Tautomeric, Aromatic and Alternating Bonds in Chemical Structures (CISOC-SBPR), Registration Number (China): 0009355. 

8、同类反应知识库管理系统 (CISOC-GRKB),软著登字第000808号。

Generic Reaction Knowledge Base Management System (CISOC-GRKB), Registration Number (China): 000808. 

9分子信息管理系统 (CISOC-MIMS),软著登字第001264号。

Molecular Information Management System (CISOC-MIMS), Registration Number (China): 001264. 

10SIRS-SSSimulation Spectrale IR,软件著作权登记证书号为 IDDN. FR. 001. 160015. 000. D. P. 2002. 000. 20700(法国)

SIRS-SSSimulation Spectrale IR),Registration Number: IDDN. FR. 001. 160015. 000. D. P. 2002. 000. 20700 (France). 

11虚拟化合物结构生成系统 (CISOC-VCSG),软著登字第012615号。

Virtual Chemical Structure Generator (CISOC-VCSG), Registration Number (China): 012615. 

12CA索引名-结构转换系统 (CISOC-NtoS),软著登字第016441号。

Translator from CA Index Name to Structure (CISOC-NtoS), Registration Number (China): 016441. 

13生物信息自动获取系统 (CISOC-BioInf ACS),软著登字第016829号。

Automatic Bioinformation Acquisition System (CISOC-BioInf ACS), Registration Number (China): 016829. 

14化合物致癌毒性预测系统 (CISOC-PSCT),软著登字第022239号。

Prediction System of Carcinogenic Toxicity (CISOC-PSCT), Registration Number (China): 022239.

15化学反应知识获取系统 (CISOC-ASRK),软著登字第026986号。

Automatic Acquisition System of Reaction Knowledge (CISOC-ASRK), Registration Number (China): 026986. 

16计算机辅助合成设计系统 (CISOC-RestroSyn),软著登字第027118号。

Computer-aided Synthesis Design System (CISOC-RestroSyn), Registration Number (China): 027118. 

17有机化合物疏水常数预测系统 (CISOC-LogP),软著登字第040394号。

Prediction System of LogP (CISOC-LogP), Registration Number (China): 046394. 

18化合物致突变毒性预测系统 (CISOC-PSMT),软著登字第042160号。

Prediction System of Mutagenicity Toxicity (CISOC-PSMT), Registration Number (China): 042160. 

19化学信息管理系统 (CISOC-ChIMS),软著登字第040003号。

Chemical Information Management System (CISOC-ChIMS), Registration Number (China): 040003. 

20复杂化合物体系间的挥发成份相似性比较系统 (CISOC-GC/MSSim),软著登字第059091号。

Similarity Comparison System for Volatiles in Complex Systems (CISOC-GC/MSSim), Registration Number (China): 059091. 

21、先导化合物筛选系统 (CISOC-LSS),软著登字第096088号。

Lead Compound Screening System (CISOC-LSS), Registration Number (China): 096088

22、有机化合物电离常数知识库管理系统 (CISOC-pKaKBMS)V1.0软著登字第0150213

pKa Knowledge Base Management System (CISOC-pKaKBMS)V1.0, Registration Number (China): 0150213.

23、有机化合物电离常数预测系统 (CISOC-pKa)V1.0软著登字第0154688

pKa prediction system (CISOC-pKa)V1.0, Registration Number (China): 0154688.

24、有机化合物代谢知识库管理系统 (CISOC-MetaKBMS)V1.0软著登字第0154319

Metabolism Knowledge Base Management System (CISOC-MetaKBMS)V1.0, Registration Number (China): 0154319.

25、有机化合物急性毒性预测系统 (CISOC-PSAT)V1.0软著登字第0232654

Prediction System of Acute Toxicity (CISOC-PSAT)V1.0, Registration Number (China): 0232654. 

26SSTP生物医药数据库检索软件 (SKY-Database)V1.0软著登字第0326282

Searching System of SSTP Bio-Med Database (SKY-Database)V1.0, Registration Number (China): 0326282. 

27、受体信息检索系统 (CISOC-WEBPESTRMS)V1.0软著登字第0411338

Receptor Information Search System (CISOC-WEBPESTRMS)V1.0, Registration Number (China): 0411338.

28、化合物信息检索系统 (CISOC-WEBCRMS)V1.0软著登字第0452627

Compound Information Search System (CISOC- WEBCRMS)V1.0, Registration Number (China): 0452627.

29、有机化合物急性毒性在线预测系统 (CISOC-WEBPAT)V1.0软著登字第0580203

Online Prediction System of Acute Toxicity (CISOC- WEBPAT)V1.0, Registration Number (China): 0580203.

30、农药先导信息管理系统 (CISOC-PLIMS)V1.0软著登字第0587491

Pesticide Lead Information Management System (CISOC- WEBCRMS)V1.0, Registration Number (China): 0587491.

31、有机化合物致癌毒性在线预测系统(CISOC-WEBPCT)V1.0软著登字第0663600

Online Prediction System of Carcinogenic Toxicity (CISOC- WEBPCT)V1.0, Registration Number (China): 0663600.

32、化学品与食品安全信息查询系统(CISOC-WEBFSIMS)V1.0软著登字第0685538

Chemicals and Food Safety Information Management System (CISOC- WEBFSIMS)V1.0, Registration Number (China): 0685538.

33、有机化合物致突变毒性在线预测系统(CISOC-WEBPMT)V1.0,软著登字第0860841

Online Prediction System of Mutagenic Toxicity (CISOC- WEBPMT)V1.0, Registration Number (China): 0860841.

34、化学品与食品安全信息在线提交系统(CISOC-WEBFSISS)V1.0,软著登字第0970678

Chemicals and Foodsafety Information Submission System (CISOC- WEBFSISS)V1.0, Registration Number (China): 0970678.

35、有机化合物电离常数在线预测系统(CISOC-WEBpKa)V1.0,软著登字第1043198

Online Prediction System of pKa (CISOC- WEBpKa)V1.0, Registration Number (China): 1043198.

36、有机化合物碳-13核磁谱在线预测系统(CISOC-WEBCNMR)V1.0,软著登字第1052377

Simulation of C-13 NMR  (CISOC- WEBCNMR)V1.0, Registration Number (China): 1052377.

37、食品添加剂信息管理系统(CISOC-WEBFAIMS)V1.0,软著登字第1296131

Food Additives Information Management System (CISOC- WEBFAIMS)V1.0, Registration Number (China): 1296131.

38、中药材信息管理系统(CISOC-TCMIMS)V1.0,软著登字第1918998

Traditional Chinese Medicine Information Management System (CISOC-TCMIMS)V1.0, Registration Number (China): 1918998.

39、有机化合物氢-1核磁谱在线预测系统(CISOC-WEBHNMRV1.0,软著登字第1940995

Simulation of H-1 NMR  (CISOC- WEBHNMR)V1.0, Registration Number (China): 1940995.

40、危险化学品信息查询系统(CISOC-WEBHCIMSV1.0,软著登字第2023054

Hazardous Chemicals Information System  (CISOC- WEBHCIMS)V1.0, Registration Number (China): 2023054.

41、富勒烯化合物信息检索系统(CISOC-WEBFCISSV1.0,软著登字第2923610

Fullerene Compound Information Search System  (CISOC- WEBFCISS)V1.0, Registration Number (China): 2923610.

42、材料配方信息集成系统(CISOC-MFINTV1.0,软著登字第3073362

Material Formulation Information Integration System  (CISOC- MFINT) V1.0, Registration Number (China): 3073362.

43、农药代谢信息检索系统 CISOC-WEBPMISSV1.0,软著登字第3099632

Pesticide Metabolism Information Search System  (CISOC- WEBPMISS) V1.0, Registration Number (China): 3099632.

44、有机化合物水溶解度检索系统 CISOC-WEBASISSV1.0,软著登字第3963257

Organic Compounds Aqueous Solubility Search System  (CISOC- WEBASISS) V1.0, Registration Number (China): 3963257.

 


计算机辅助结构解析系统 CISOC-SES

Structure Elucidation System (CISOC-SES)

1.     已由美国Spectrum Research公司NMR-SAMS的商品名在美国发行

Distributed by Corp. Spectrum Research as “NMR-SAMS” in United States of America.

 

(更新时间:2019-06-10 14:59:54)


主 页 | 学科介绍 | 创新平台1 | 创新平台2 | 分子信息学 | 在线数据库 | 在线预测 | 软件介绍 | English


为了使本系统能够更有效的为您服务,建议使用IE4.0以上版本浏览器以及解析度1024x768模式浏览

中国科学院上海有机化学研究所 计算机化学研究小组

地址:上海市零陵路345号 电话:021-54925266, 021-54925264 邮编:200032

中国科学院上海有机化学研究所 版权所有 Copyright(C) 1999-2019 All rights reserved.